3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide

C22H25Cl2NO2 — CID 100592838

IUPAC3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)CCc2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C22H25Cl2NO2/c1-3-22(4-2)14-19(16-7-5-6-8-20(16)27-22)25-21(26)12-10-15-9-11-17(23)18(24)13-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyUIHKOGYPZHCYPI-IBGZPJMESA-N
MW406.35 g/mol
LogP6.12
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide

3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 100592838) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID100592838
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Name3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)CCc2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C22H25Cl2NO2/c1-3-22(4-2)14-19(16-7-5-6-8-20(16)27-22)25-21(26)12-10-15-9-11-17(23)18(24)13-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyUIHKOGYPZHCYPI-IBGZPJMESA-N
XLogP6.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-3-(3,4-dimethylphenyl)propanamide
CID 133185009
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
1-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]methanesulfonamide
CID 100511167
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dimethylphenyl)propanamide
CID 100525677
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methylphenoxy)butanamide
CID 100747953
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (CID 100592838) is 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is CCC1(CC)C[C@H](NC(=O)CCc2ccc(Cl)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is UIHKOGYPZHCYPI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25Cl2NO2/c1-3-22(4-2)14-19(16-7-5-6-8-20(16)27-22)25-21(26)12-10-15-9-11-17(23)18(24)13-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 406.35 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 100592838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).